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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:44 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029333

Secondary Accession Numbers

HMDB29333

Metabolite Identification

Common Name

Amphibine H

Description

Amphibine H belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Amphibine H.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061304442D          

 44 47  0  0  0  0            999 V2000
    3.3231   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    2.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    0.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  2  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 29  1  0  0  0  0
 33 28  1  0  0  0  0
 34 16  1  0  0  0  0
 34 31  2  0  0  0  0
 35 25  1  0  0  0  0
 35 32  2  0  0  0  0
 36 28  1  0  0  0  0
 36 30  2  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 21  1  0  0  0  0
 38 17  1  0  0  0  0
 38 29  1  0  0  0  0
 38 33  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 33  2  0  0  0  0
 43  6  1  0  0  0  0
 43 26  1  0  0  0  0
 27 44  1  0  0  0  0
 44 24  1  0  0  0  0
M  END

HMDB0029333
     RDKit          3D
Amphibine H
 87 90  0  0  0  0  0  0  0  0999 V2000
   -7.5343   -3.8912   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -3.1118   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -3.1804   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -4.0295   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.0758   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -3.3314   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -2.4951    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -2.3977    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332   -1.5261    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -0.2190    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.6640    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.7691    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7933   -0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.8850    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.3000    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    3.3369    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    3.7968    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    4.7570   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    5.3094   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    4.8534   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    3.8844    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.5671    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.3933    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2976   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.6508    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -2.7544   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -3.5952   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.9748    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.5852    1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.4431    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.6545    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.1470    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.1996    0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    1.5332   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.6277   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    2.8768   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    3.7305    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.8718   -1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    2.2361   -3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    2.5377   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.1473    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.7879   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -2.0604    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.5563   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -4.9608   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -3.6327   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6129   -3.7419   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -4.6189   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -4.7842   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.9527    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019   -2.0001    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.1594    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.5872   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.2397    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.3002    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.4068    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.3621    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    5.1195   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    6.0798   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    5.2832   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    3.5518    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.5901   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -1.8641    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.3589   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.5620   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -4.6361    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.3209    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -3.2731    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.0267    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.1538   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    3.3379   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    4.5381   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.2390    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    3.1289    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1336   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    1.2782   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.8502   -3.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    2.2169   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    1.7587   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    3.4897   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.4813    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -2.1518   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -1.1722   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -2.7180    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.1152    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -3.0922    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -1.7470    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  0
  8  3  1  0
 21 16  1  0
 29 25  1  0
 44  6  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  END


  Mrv0541 05061304442D          

 44 47  0  0  0  0            999 V2000
    3.3231   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    2.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    3.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    0.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  2  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 29  1  0  0  0  0
 33 28  1  0  0  0  0
 34 16  1  0  0  0  0
 34 31  2  0  0  0  0
 35 25  1  0  0  0  0
 35 32  2  0  0  0  0
 36 28  1  0  0  0  0
 36 30  2  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 21  1  0  0  0  0
 38 17  1  0  0  0  0
 38 29  1  0  0  0  0
 38 33  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 33  2  0  0  0  0
 43  6  1  0  0  0  0
 43 26  1  0  0  0  0
 27 44  1  0  0  0  0
 44 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029333

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+

> <INCHI_KEY>
KLYKBXVHBJWDJF-JQIJEIRASA-N

> <FORMULA>
C33H43N5O6

> <MOLECULAR_WEIGHT>
605.7244

> <EXACT_MASS>
605.321334133

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92533296693462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.989057554466964

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.343567410381374

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.56161111403099

> <JCHEM_PKA_STRONGEST_BASIC>
8.052767481083473

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
167.49020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029333
     RDKit          3D
Amphibine H
 87 90  0  0  0  0  0  0  0  0999 V2000
   -7.5343   -3.8912   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -3.1118   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -3.1804   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -4.0295   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.0758   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -3.3314   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -2.4951    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -2.3977    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332   -1.5261    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -0.2190    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.6640    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.7691    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7933   -0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.8850    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.3000    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    3.3369    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    3.7968    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    4.7570   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    5.3094   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    4.8534   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    3.8844    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.5671    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.3933    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2976   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.6508    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -2.7544   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -3.5952   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.9748    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.5852    1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.4431    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.6545    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.1470    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.1996    0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    1.5332   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.6277   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    2.8768   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    3.7305    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.8718   -1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    2.2361   -3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    2.5377   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.1473    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.7879   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -2.0604    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.5563   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -4.9608   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -3.6327   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6129   -3.7419   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -4.6189   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -4.7842   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.9527    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019   -2.0001    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.1594    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.5872   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.2397    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.3002    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.4068    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.3621    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    5.1195   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    6.0798   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    5.2832   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    3.5518    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.5901   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -1.8641    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.3589   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.5620   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -4.6361    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.3209    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -3.2731    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.0267    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.1538   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    3.3379   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    4.5381   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.2390    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    3.1289    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1336   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    1.2782   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.8502   -3.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    2.2169   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    1.7587   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    3.4897   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.4813    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -2.1518   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -1.1722   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -2.7180    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.1152    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -3.0922    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -1.7470    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  0
  8  3  1  0
 21 16  1  0
 29 25  1  0
 44  6  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.203  -2.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.383  -4.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.814  -3.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.066  -1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.247   0.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.536   0.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.147   5.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.893   4.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.941   6.909   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.433   4.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.480   6.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.001  -0.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.512  -0.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.791   3.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.047   0.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.451   4.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.874  -0.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.766   5.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.492   2.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.730  -2.936   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.467  -1.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.227   5.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.004   2.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.991   0.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.513   4.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.014   1.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.575   1.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.604  -1.886   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.926   1.520   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.005  -1.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.306   5.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.179   2.868   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.951  -0.385   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.846   5.563   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       5.973   4.187   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.132  -2.336   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -1.593  -0.685   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       5.424   0.064   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       1.352   0.215   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.560   6.827   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.640   2.895   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.825   0.665   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.526   1.683   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.020   1.870   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6   43                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   22                                                       
CONECT   12   13   24                                                       
CONECT   13   12   26                                                       
CONECT   14   16   23                                                       
CONECT   15   17   27                                                       
CONECT   16   14   34                                                       
CONECT   17   15   38                                                       
CONECT   18   22   25                                                       
CONECT   19   23   24                                                       
CONECT   20    1    2   28                                                  
CONECT   21    3   30   37                                                  
CONECT   22   10   11   18                                                  
CONECT   23   14   19   26                                                  
CONECT   24   12   19   44                                                  
CONECT   25   18   31   35                                                  
CONECT   26   13   23   43                                                  
CONECT   27   15   29   44                                                  
CONECT   28   20   33   36                                                  
CONECT   29   27   32   38                                                  
CONECT   30   21   36   39                                                  
CONECT   31   25   34   40                                                  
CONECT   32   29   35   41                                                  
CONECT   33   28   38   42                                                  
CONECT   34   16   31                                                       
CONECT   35   25   32                                                       
CONECT   36   28   30                                                       
CONECT   37    4    5   21                                                  
CONECT   38   17   29   33                                                  
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   33                                                            
CONECT   43    6   26                                                       
CONECT   44   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0029333
HETATM    1  C1  UNL     1      -7.534  -3.891  -1.479  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.895  -3.112  -0.493  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.487  -3.180  -0.337  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.833  -4.029  -1.188  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.469  -4.076  -1.014  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.798  -3.331  -0.058  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.502  -2.495   0.778  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.853  -2.398   0.656  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.833  -1.526   1.362  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.700  -0.219   1.655  1.00  0.00           C  
HETATM   11  N1  UNL     1      -4.874   0.664   0.970  1.00  0.00           N  
HETATM   12  C10 UNL     1      -3.715   0.769   0.573  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.464   0.793  -0.830  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.445   0.885   1.353  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.381   2.300   1.985  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.402   3.337   0.956  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.208   3.797   0.440  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.173   4.757  -0.523  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.332   5.309  -1.021  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.528   4.853  -0.508  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.552   3.884   0.462  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.277   0.567   0.669  1.00  0.00           N  
HETATM   23  C19 UNL     1      -0.669  -0.393   0.184  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.356  -0.298  -1.204  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.198  -1.651   0.804  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.299  -2.754  -0.200  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.922  -3.595  -0.020  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.590  -2.975   1.215  1.00  0.00           C  
HETATM   29  N3  UNL     1       1.294  -1.585   1.055  1.00  0.00           N  
HETATM   30  C24 UNL     1       2.060  -0.443   1.117  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.361   0.655   0.854  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.441  -0.147   1.401  1.00  0.00           C  
HETATM   33  N4  UNL     1       3.847   1.200   0.984  1.00  0.00           N  
HETATM   34  C26 UNL     1       3.658   1.533  -0.239  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.092   0.628  -1.094  1.00  0.00           O  
HETATM   36  C27 UNL     1       4.039   2.877  -0.745  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.583   3.731   0.385  1.00  0.00           C  
HETATM   38  N5  UNL     1       5.011   2.872  -1.783  1.00  0.00           N  
HETATM   39  C29 UNL     1       4.644   2.236  -3.005  1.00  0.00           C  
HETATM   40  C30 UNL     1       6.339   2.538  -1.333  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.514  -1.147   1.264  1.00  0.00           C  
HETATM   42  C32 UNL     1       4.696  -1.788  -0.068  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.708  -2.060   2.449  1.00  0.00           C  
HETATM   44  O6  UNL     1      -1.421  -3.556  -0.099  1.00  0.00           O  
HETATM   45  H1  UNL     1      -7.269  -4.961  -1.295  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.056  -3.633  -2.456  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.613  -3.742  -1.478  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.348  -4.619  -1.940  1.00  0.00           H  
HETATM   49  H5  UNL     1      -2.958  -4.784  -1.712  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.907  -1.953   1.615  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.802  -2.000   1.656  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.278   0.159   2.482  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.715   1.587  -1.386  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.585   0.240   2.236  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.461   2.300   2.610  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.236   2.407   2.696  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.272   3.362   0.830  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.229   5.120  -0.929  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.293   6.080  -1.792  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.461   5.283  -0.895  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.499   3.552   0.840  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.963  -0.590  -1.929  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.579  -1.864   1.796  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.232  -2.359  -1.257  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.632  -3.562  -0.872  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.662  -4.636   0.266  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.998  -3.321   2.101  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.629  -3.273   1.268  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.418   0.027   2.572  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.547   0.154  -1.841  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.105   3.338  -1.134  1.00  0.00           H  
HETATM   72  H28 UNL     1       5.187   4.538  -0.082  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.748   4.239   0.907  1.00  0.00           H  
HETATM   74  H30 UNL     1       5.219   3.129   1.040  1.00  0.00           H  
HETATM   75  H31 UNL     1       3.563   2.134  -3.166  1.00  0.00           H  
HETATM   76  H32 UNL     1       5.218   1.278  -3.109  1.00  0.00           H  
HETATM   77  H33 UNL     1       5.007   2.850  -3.884  1.00  0.00           H  
HETATM   78  H34 UNL     1       7.004   2.217  -2.159  1.00  0.00           H  
HETATM   79  H35 UNL     1       6.297   1.759  -0.558  1.00  0.00           H  
HETATM   80  H36 UNL     1       6.785   3.490  -0.937  1.00  0.00           H  
HETATM   81  H37 UNL     1       5.491  -0.481   1.339  1.00  0.00           H  
HETATM   82  H38 UNL     1       3.750  -2.152  -0.538  1.00  0.00           H  
HETATM   83  H39 UNL     1       5.296  -1.172  -0.792  1.00  0.00           H  
HETATM   84  H40 UNL     1       5.314  -2.718   0.081  1.00  0.00           H  
HETATM   85  H41 UNL     1       3.772  -2.115   3.054  1.00  0.00           H  
HETATM   86  H42 UNL     1       4.998  -3.092   2.092  1.00  0.00           H  
HETATM   87  H43 UNL     1       5.515  -1.747   3.137  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   48
CONECT    5    6    6   49
CONECT    6    7   44
CONECT    7    8    8   50
CONECT    8    9
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   53
CONECT   14   15   22   54
CONECT   15   16   55   56
CONECT   16   17   17   21
CONECT   17   18   57
CONECT   18   19   19   58
CONECT   19   20   59
CONECT   20   21   21   60
CONECT   21   61
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   62
CONECT   25   26   29   63
CONECT   26   27   44   64
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   41   69
CONECT   33   34   34
CONECT   34   35   36
CONECT   35   70
CONECT   36   37   38   71
CONECT   37   72   73   74
CONECT   38   39   40
CONECT   39   75   76   77
CONECT   40   78   79   80
CONECT   41   42   43   81
CONECT   42   82   83   84
CONECT   43   85   86   87
END

HMDB0029333
     RDKit          3D
Amphibine H
 87 90  0  0  0  0  0  0  0  0999 V2000
   -7.5343   -3.8912   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -3.1118   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -3.1804   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -4.0295   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.0758   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -3.3314   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -2.4951    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -2.3977    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332   -1.5261    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995   -0.2190    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.6640    0.9699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.7691    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7933   -0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.8850    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.3000    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    3.3369    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    3.7968    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    4.7570   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    5.3094   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    4.8534   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    3.8844    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.5671    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.3933    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2976   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.6508    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -2.7544   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -3.5952   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.9748    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -1.5852    1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.4431    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.6545    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.1470    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.1996    0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    1.5332   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.6277   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    2.8768   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    3.7305    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.8718   -1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    2.2361   -3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    2.5377   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.1473    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.7879   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -2.0604    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -3.5563   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -4.9608   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -3.6327   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6129   -3.7419   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -4.6189   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -4.7842   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.9527    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019   -2.0001    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.1594    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.5872   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.2397    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.3002    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.4068    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.3621    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    5.1195   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    6.0798   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    5.2832   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    3.5518    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.5901   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -1.8641    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.3589   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.5620   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -4.6361    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.3209    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -3.2731    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.0267    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.1538   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    3.3379   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    4.5381   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.2390    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    3.1289    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.1336   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    1.2782   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.8502   -3.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    2.2169   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    1.7587   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    3.4897   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.4813    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -2.1518   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -1.1722   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -2.7180    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.1152    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -3.0922    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -1.7470    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  0
  8  3  1  0
 21 16  1  0
 29 25  1  0
 44  6  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Dimethylamino)-N-[2-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]propanamide, 9ci	HMDB
N-{1-[(13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propanimidate	HMDB

Chemical Formula

C₃₃H₄₃N₅O₆

Average Molecular Weight

605.7244

Monoisotopic Molecular Weight

605.321334133

IUPAC Name

(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

Traditional Name

CAS Registry Number

52659-55-9

SMILES

COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C

InChI Identifier

InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+

InChI Key

KLYKBXVHBJWDJF-JQIJEIRASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Lactam
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029333)
Cell membrane (HMDB: HMDB0029333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029333)

Source

Endogenous

Endogenous (HMDB: HMDB0029333)

Plant

Plant (HMDB: HMDB0029333)

Exogenous

Food

Food (HMDB: HMDB0029333)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029333)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.16	ALOGPS
logP	1.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	63.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	252.807	30932474
DeepCCS	[M-H]-	250.961	30932474
DeepCCS	[M-2H]-	284.202	30932474
DeepCCS	[M+Na]+	258.548	30932474
AllCCS	[M+H]+	245.9	32859911
AllCCS	[M+H-H2O]+	244.9	32859911
AllCCS	[M+NH4]+	246.8	32859911
AllCCS	[M+Na]+	247.0	32859911
AllCCS	[M-H]-	230.0	32859911
AllCCS	[M+Na-2H]-	232.8	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.18 minutes	32390414
Predicted by Siyang on May 30, 2022	12.159 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	105.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2001.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	394.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	419.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	517.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1077.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	520.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1247.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	248.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	309.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amphibine H	COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C	5546.3	Standard polar	33892256
Amphibine H	COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C	4452.0	Standard non polar	33892256
Amphibine H	COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C	4562.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amphibine H,1TMS,isomer #1	COC1=CC=C2C=C1/C=C/N=C(/O)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C)C1C(CCN1C(=O)C(/N=C(\O)C(C)N(C)C)C(C)C)O2	4496.6	Semi standard non polar	33892256
Amphibine H,1TMS,isomer #2	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C)C(CC1=CC=CC=C1)/N=C(/O)C1C(CCN1C(=O)C(/N=C(\O)C(C)N(C)C)C(C)C)O2	4548.4	Semi standard non polar	33892256
Amphibine H,1TMS,isomer #3	COC1=CC=C2C=C1/C=C/N=C(/O)C(CC1=CC=CC=C1)/N=C(/O)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(C)C)O2	4468.6	Semi standard non polar	33892256
Amphibine H,2TMS,isomer #1	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C)C1C(CCN1C(=O)C(/N=C(\O)C(C)N(C)C)C(C)C)O2	4414.6	Semi standard non polar	33892256
Amphibine H,2TMS,isomer #2	COC1=CC=C2C=C1/C=C/N=C(/O)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(C)C)O2	4321.0	Semi standard non polar	33892256
Amphibine H,2TMS,isomer #3	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C)C(CC1=CC=CC=C1)/N=C(/O)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(C)C)O2	4369.8	Semi standard non polar	33892256
Amphibine H,3TMS,isomer #1	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(C)C)O2	4283.2	Semi standard non polar	33892256
Amphibine H,1TBDMS,isomer #1	COC1=CC=C2C=C1/C=C/N=C(/O)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C(C)(C)C)C1C(CCN1C(=O)C(/N=C(\O)C(C)N(C)C)C(C)C)O2	4674.3	Semi standard non polar	33892256
Amphibine H,1TBDMS,isomer #2	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)/N=C(/O)C1C(CCN1C(=O)C(/N=C(\O)C(C)N(C)C)C(C)C)O2	4723.8	Semi standard non polar	33892256
Amphibine H,1TBDMS,isomer #3	COC1=CC=C2C=C1/C=C/N=C(/O)C(CC1=CC=CC=C1)/N=C(/O)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(C)C)O2	4655.8	Semi standard non polar	33892256
Amphibine H,2TBDMS,isomer #1	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C(C)(C)C)C1C(CCN1C(=O)C(/N=C(\O)C(C)N(C)C)C(C)C)O2	4735.1	Semi standard non polar	33892256
Amphibine H,2TBDMS,isomer #2	COC1=CC=C2C=C1/C=C/N=C(/O)C(CC1=CC=CC=C1)/N=C(/O[Si](C)(C)C(C)(C)C)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(C)C)O2	4665.0	Semi standard non polar	33892256
Amphibine H,2TBDMS,isomer #3	COC1=CC=C2C=C1/C=C/N=C(/O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)/N=C(/O)C1C(CCN1C(=O)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(C)C)O2	4711.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200100000-4c69cd89765418bd0060	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-e5f39b43a7cbf2b29527	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amphibine H GC-MS ("Amphibine H,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 10V, Positive-QTOF	splash10-0ab9-9100354000-6fe75d9557e04f990224	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 20V, Positive-QTOF	splash10-00di-9000000000-6e053e297c007ecb099c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 40V, Positive-QTOF	splash10-00di-9310000000-7f2632e946dd705a6508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 10V, Negative-QTOF	splash10-0udi-0442449000-7229f43be3fd8e6e83f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 20V, Negative-QTOF	splash10-0pba-3504982000-ef7041619c605bf8e232	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 40V, Negative-QTOF	splash10-0006-9410320000-f50435cdd6bc453a3914	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 10V, Negative-QTOF	splash10-0udi-0200029000-c0da49352491b7b5748b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 20V, Negative-QTOF	splash10-0zfr-4201953000-1c5c2b5516c28ffd5bb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 40V, Negative-QTOF	splash10-0006-5109100000-509c70d8e9834950ed22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 10V, Positive-QTOF	splash10-0a4i-0100119000-5b6037a7a46e8f432089	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 20V, Positive-QTOF	splash10-0a4i-9200555000-0bc44dc6c099f92b4cd7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphibine H 40V, Positive-QTOF	splash10-00di-9000200000-96e7bd4f04b1c73ccf56	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000394

KNApSAcK ID

Not Available

Chemspider ID

35032851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51029223

PDB ID

Not Available

ChEBI ID

168861

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Amphibine H (HMDB0029333)

MOL for HMDB0029333 (Amphibine H)

3D MOL for HMDB0029333 (Amphibine H)

3D SDF for HMDB0029333 (Amphibine H)

3D-SDF for HMDB0029333 (Amphibine H)

PDB for HMDB0029333 (Amphibine H)

3D PDB for HMDB0029333 (Amphibine H)

SMILES for HMDB0029333 (Amphibine H)

INCHI for HMDB0029333 (Amphibine H)

Structure for HMDB0029333 (Amphibine H)

3D Structure for HMDB0029333 (Amphibine H)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra